#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example tests pw.x and ph.x in several cases that require "
$ECHO "the noncollinear or the spin-orbit part of the code together "
$ECHO "with the gga."
$ECHO "ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga,"
$ECHO "and to calculate the phonons at X and Gamma of fcc-Ni to test" 
$ECHO "the magnetic case with gga with or without spin-orbit "

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Pt.rel-pbe-n-rrkjus.UPF Ni.rel-pbe-nd-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
       $ECHO
       $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
            $WGET $PSEUDO_DIR/$FILE \
                http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null
    fi
    if test $? != 0; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO "  running ph.x as: $PH_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"


# self-consistent calculation. This example demonstrates the use of spin-orbit
# together with gga-pbe in the nonmagnetic case
cat > pt.scf.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>


<input calculation="scf" prefix="Pt_pbe">

	<cell type="qecell">
		<qecell ibrav="2" alat="7.55">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Pt">
			<property name="mass">
				<real>0.0</real>
			</property>
			<property name="pseudofile">
				<string>Pt.rel-pbe-n-rrkjus.UPF</string>
			</property>
			<property name="starting_magnetization">
				<real>0.0</real>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Pt">
			<position>
				<real rank="1" n1="3">
					0.0000000   0.00000000   0.0
				</real>
			</position>
		</atom>						
	</atomic_list>		
	
	
	<field name="InputOutput">

		<parameter name="restart_mode">
			<string>
				from_scratch
			</string>
		</parameter>

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
		<parameter name="tprnfor">
			<logical>
				true
			</logical>
		</parameter>
		
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				30.0
			</real>
		</parameter>
		
		<parameter name="ecutrho">
			<real>
				300.0
			</real>
		</parameter>
		
		<parameter name="mixing_beta">
			<real>
				0.7
			</real>
		</parameter>
		
		<parameter name="conv_thr">
			<real>
				1.0d-12
			</real>
		</parameter>
		
	</field>
	
	<field name="Options">

		<parameter name="occupations">
			<string>
				smearing
			</string>
		</parameter>
		
		<parameter name="smearing">
			<string>
				mp
			</string>
		</parameter>
		
		<parameter name="degauss">
			<real>
				0.02
			</real>
		</parameter>
		
		<parameter name="noncolin">
			<logical>
				true
			</logical>
		</parameter>
		
		<parameter name="lspinorb">
			<logical>
				true
			</logical>
		</parameter>
		
	</field>	
	
	<k_points type="automatic">
		<mesh>
			<integer rank="1" n1="6">
				2 2 2 1 1 1
			</integer>
		</mesh> 
	</k_points>

</input>
EOF

$ECHO "  running scf pw.x for Pt with gga-pbe and spin-orbit coupling...\c"
$PW_COMMAND < pt.scf.xml > pt.scf.out
check_failure $?
$ECHO " done"

# Phonon at gamma. This example demonstrates the use of spin-orbit
# together with gga-pbe. Phonon at gamma.

cat > pt.phG.in << EOF
phonons of Pt at Gamma
 &inputph
  prefix='Pt_pbe',
  outdir='$TMP_DIR'
  fildyn='ptdyn',
  tr2_ph=1.0d-16,
 /
0.0 0.0 0.0
EOF
$ECHO "  running ph.x at Gamma for Pt with gga-pbe and spin-orbit coupling...\c"
$PH_COMMAND < pt.phG.in > pt.phG.out
check_failure $?
$ECHO " done"

# Phonon at X. This example demonstrates the use of spin-orbit
# together with gga-pbe. 

cat > pt.phX.in << EOF
phonons of Pt at X
 &inputph
  prefix='Pt_pbe',
  outdir='$TMP_DIR'
  fildyn='ptdyn',
  tr2_ph=1.0d-16,
 /
1.0 0.0 0.0
EOF
$ECHO "  running ph.x at X for Pt with gga-pbe and spin-orbit coupling...\c"
$PH_COMMAND < pt.phX.in > pt.phX.out
check_failure $?
$ECHO " done"
#
# self-consistent calculation. This example demonstrates the use of the 
# noncollinear calculation together with gga-pbe in the spin-polarized case. 
#
cat > ni.scf.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>

<input calculation="scf" prefix="ni">

	<cell type="qecell">
		<qecell ibrav="2" alat="6.65">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Ni">
			<property name="mass">
				<real>0.0</real>
			</property>
			<property name="pseudofile">
				<string>Ni.pbe-nd-rrkjus.UPF</string>
			</property>
			<property name="starting_magnetization">
				<real>0.5</real>
			</property>			
			<property name="angle1">
				<real>90.0</real>
			</property>
			<property name="angle2">
				<real>90.0</real>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Ni">
			<position>
				<real rank="1" n1="3">
					0.00 0.00 0.00
				</real>
			</position>
		</atom>					
	</atomic_list>		
	
	
	<field name="InputOutput">

		<parameter name="restart_mode">
			<string>
				from_scratch
			</string>
		</parameter>

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
		<parameter name="tprnfor">
			<logical>
				true
			</logical>
		</parameter>
		
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				27.0
			</real>
		</parameter>
		
		<parameter name="ecutrho">
			<real>
				300.0
			</real>
		</parameter>
		
		<parameter name="mixing_beta">
			<real>
				0.7
			</real>
		</parameter>
		
		<parameter name="conv_thr">
			<real>
				1.0d-12
			</real>
		</parameter>
		
	</field>
	
	<field name="Options">

		<parameter name="occupations">
			<string>
				smearing
			</string>
		</parameter>
		
		<parameter name="smearing">
			<string>
				mp
			</string>
		</parameter>
		
		<parameter name="degauss">
			<real>
				0.02
			</real>
		</parameter>
		
		<parameter name="noncolin">
			<logical>
				true
			</logical>
		</parameter>
		
	</field>	
	
	<k_points type="automatic">
		<mesh>
			<integer rank="1" n1="6">
				4 4 4 1 1 1
			</integer>
		</mesh> 
	</k_points>
</input>
EOF
$ECHO "  running scf pw.x for noncollinear Ni with gga-pbe...\c"
$PW_COMMAND < ni.scf.xml > ni.scf.out
check_failure $?
$ECHO " done"

# The phonon at gamma 

cat > ni.phG.in << EOF
phonons of Ni at Gamma
 &inputph
  tr2_ph=1.0d-16,
  prefix='ni',
  fildyn='niG.dyn',
  outdir='$TMP_DIR'
 /
0.0 0.0 0.0
EOF
$ECHO "  running ph.x at Gamma for noncollinear Ni with gga-pbe...\c"
$PH_COMMAND < ni.phG.in > ni.phG.out
check_failure $?
$ECHO " done"

# Phonon at X 

cat > ni.phX.in << EOF
phonons of Ni at X
 &inputph
  tr2_ph=1.0d-16,
  prefix='ni',
  fildyn='nix.dyn',
  outdir='$TMP_DIR/'
 /
0.0 0.0 1.0
EOF

$ECHO "  running ph.x at X for noncollinear Ni with gga-pbe...\c"
$PH_COMMAND < ni.phX.in > ni.phX.out
check_failure $?
$ECHO " done"

# self-consistent calculation. This example demonstrates the use of the 
# noncollinear calculations together with gga-pbe and spin-orbit
# in the spin-polarized case. 

cat > ni_so.scf.xml << EOF
<?xml version="1.0" encoding="UTF-8"?>

<input calculation="scf" prefix="ni_so">

	<cell type="qecell">
		<qecell ibrav="2" alat="6.65">
			<real rank="1" n1="5">
				0.0 0.0 0.0 0.0 0.0
			</real>
		</qecell>
	</cell>

	<atomic_species ntyp="1">
		<specie name="Ni">
			<property name="mass">
				<real>0.0</real>
			</property>
			<property name="pseudofile">
				<string>Ni.rel-pbe-nd-rrkjus.UPF</string>
			</property>
			<property name="starting_magnetization">
				<real>0.5</real>
			</property>			
			<property name="angle1">
				<real>90.0</real>
			</property>
		</specie>
	</atomic_species>

	<atomic_list units="alat" nat="1" >
		<atom name="Ni">
			<position>
				<real rank="1" n1="3">
					0.00 0.00 0.00
				</real>
			</position>
		</atom>					
	</atomic_list>		
	
	
	<field name="InputOutput">

		<parameter name="restart_mode">
			<string>
				from_scratch
			</string>
		</parameter>

		<parameter name="pseudo_dir">
			<string>
				$PSEUDO_DIR/
			</string>
		</parameter>
		
		<parameter name="outdir">
			<string>
				$TMP_DIR/
			</string>
		</parameter>
		
		<parameter name="tprnfor">
			<logical>
				true
			</logical>
		</parameter>
		
	</field>
	
	<field name="Numerics">

		<parameter name="ecutwfc">
			<real>
				27.0
			</real>
		</parameter>
		
		<parameter name="ecutrho">
			<real>
				300.0
			</real>
		</parameter>
		
		<parameter name="mixing_beta">
			<real>
				0.7
			</real>
		</parameter>
		
		<parameter name="conv_thr">
			<real>
				1.0d-12
			</real>
		</parameter>
		
	</field>
	
	<field name="Options">

		<parameter name="occupations">
			<string>
				smearing
			</string>
		</parameter>
		
		<parameter name="smearing">
			<string>
				mp
			</string>
		</parameter>
		
		<parameter name="degauss">
			<real>
				0.02
			</real>
		</parameter>
		
		<parameter name="noncolin">
			<logical>
				true
			</logical>
		</parameter>
		
		<parameter name="lspinorb">
			<logical>
				true
			</logical>
		</parameter>
		
	</field>	
	
	<k_points type="automatic">
		<mesh>
			<integer rank="1" n1="6">
				4 4 4 1 1 1
			</integer>
		</mesh> 
	</k_points>
</input>
EOF
$ECHO "  running scf pw.x for Ni with gga-pbe and spin-orbit...\c"
$PW_COMMAND < ni_so.scf.xml > ni_so.scf.out
check_failure $?
$ECHO " done"

# The phonon at gamma 

cat > ni_so.phG.in << EOF
phonons of Ni at Gamma
 &inputph
  tr2_ph=1.0d-16,
  prefix='ni_so',
  fildyn='niG.dyn',
  outdir='$TMP_DIR'
 /
0.0 0.0 0.0
EOF
$ECHO "  running ph.x at Gamma for Ni with gga-pbe and spin_orbit...\c"
$PH_COMMAND < ni_so.phG.in > ni_so.phG.out
check_failure $?
$ECHO " done"

# The phonon at X 

cat > ni_so.phX.in << EOF
phonons of Ni at X
 &inputph
  tr2_ph=1.0d-14,
  prefix='ni_so',
  fildyn='nix.dyn',
  outdir='$TMP_DIR/'
 /
0.0 0.0 1.0
EOF

$ECHO "  running ph.x at X for Ni with gga-pbe with spin-orbit...\c"
$PH_COMMAND < ni_so.phX.in > ni_so.phX.out
check_failure $?
$ECHO " done"

$ECHO
$ECHO "$EXAMPLE_DIR: done"
